benzyl({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 584006
• 分子式: C19H18F2N2O
• 平均质量: 328.3558264
• 单一同位素质量: 328.13871965
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C19H18F2N2O/c1-13-17(12-23(2)11-14-7-4-3-5-8-14)22-19(24-13)15-9-6-10-16(20)18(15)21/h3-10H,11-12H2,1-2H3
• InChIKey: ASLXDGZDMDLQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: benzyl({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: N-benzyl-1-[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3092172
• LogD (pH = 7.4): 3.8874476
• Log P: 4.1722145
• 摩尔折射率: 100.0846 cm^3
• 极化性: 34.301975 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.9
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5